Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

230 

Energy 298.15K 

11 

Atomization Enthalpy 298.15K 
 8  
Atomization Enthalpy 0K 
 186  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

Integrated Heat Capacity 
 0  
Heat Capacity (Cp) 
 0  
Nuclear Repulsion Energy 

227 

HOMOLUMO Energies 

226 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 226 

Internal Coordinates 
 226  
Products of moments of inertia 
 219  
Rotational Constants 
 227  
Point Group 
 228  
Vibrations 
Vibrational Frequencies 
x  225  x 
Vibrational Intensities 
 216  
Zeropoint energies 
x  225  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

136 

Dipole 
 135  
Quadrupole 
 133  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

1 

Conformations 

1 
